MMsINC Database Search


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MMsINC code: MMs02068051

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₄S

SMILES:

S1(=O)(=O)N(C(C(=O)Nc2cc(F)c(F)cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H12F2N2O4S/c1-9(15(21)19-10-6-7-12(17)13(18)8-10)20-16(22)11-4-2-3-5-14(11)25(20,23)24/h2-9H,1H3,(H,19,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.579 kcal/mol

Physical Properties
Molecular Weight: 366.344 g/mol	logS: -4.74007	SlogP: 2.1365	Reactive groups: 0

Topological Properties
Globularity: 0.0885207	Sterimol/B1: 2.20999	Sterimol/B2: 3.25402	Sterimol/B3: 5.07957
Sterimol/B4: 7.51474	Sterimol/L: 16.1569

Surface and Volume Properties
Accessible surface: 554.383	Positive charged surface: 247.775	Negative charged surface: 306.607	Volume: 289.5
Hydrophobic surface: 420.684	Hydrophilic surface: 133.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.